vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 22:33:10 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.307 0.446 0.519- 4 1.74 5 1.76 6 1.76 2 0.728 0.505 0.552- 8 1.74 9 1.75 7 1.75 3 0.578 0.460 0.419- 28 1.02 29 1.02 7 1.71 4 0.374 0.562 0.540- 11 1.49 12 1.49 10 1.67 1 1.74 5 0.192 0.457 0.494- 14 1.49 13 1.49 15 1.49 1 1.76 6 0.353 0.311 0.524- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.690 0.487 0.415- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.831 0.567 0.579- 23 1.49 24 1.50 22 1.50 2 1.74 9 0.664 0.455 0.662- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.445 0.587 0.436- 19 0.97 4 1.67 11 0.316 0.662 0.554- 4 1.49 12 0.435 0.542 0.636- 4 1.49 13 0.168 0.577 0.492- 5 1.49 14 0.141 0.399 0.584- 5 1.49 15 0.168 0.404 0.385- 5 1.49 16 0.415 0.290 0.428- 6 1.49 17 0.277 0.231 0.516- 6 1.49 18 0.402 0.293 0.630- 6 1.49 19 0.424 0.603 0.362- 10 0.97 20 0.714 0.591 0.353- 7 1.50 21 0.731 0.388 0.361- 7 1.50 22 0.876 0.589 0.470- 8 1.50 23 0.890 0.491 0.646- 8 1.49 24 0.822 0.674 0.642- 8 1.50 25 0.580 0.520 0.681- 9 1.49 26 0.720 0.466 0.765- 9 1.50 27 0.639 0.335 0.648- 9 1.49 28 0.552 0.389 0.386- 3 1.02 29 0.531 0.521 0.429- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.307184660 0.445748270 0.518645040 0.728373970 0.505466540 0.552099070 0.577913440 0.460049390 0.419106830 0.374369330 0.561943150 0.539780850 0.192107670 0.456563590 0.494184670 0.352617670 0.310756400 0.523507100 0.690040370 0.487025200 0.415458990 0.831376690 0.566859370 0.579358150 0.663607560 0.454827810 0.662354550 0.445437610 0.587233180 0.435944550 0.315991260 0.661573600 0.553792270 0.435278150 0.542015780 0.636051550 0.168242610 0.577275940 0.491521310 0.141180580 0.399427950 0.584444540 0.168073590 0.403990720 0.385469580 0.414705430 0.290330710 0.428271530 0.276608570 0.230782780 0.515503010 0.402304200 0.293213470 0.629840660 0.423928520 0.603436570 0.361746060 0.713522390 0.590829620 0.352690930 0.731479650 0.387794880 0.360561010 0.875860740 0.589470300 0.470140860 0.889633570 0.491186010 0.646255630 0.822387380 0.674239410 0.641549810 0.580364830 0.520381770 0.680946690 0.720021700 0.465772040 0.764812180 0.639152460 0.335089900 0.647645070 0.552116130 0.389136010 0.385879620 0.530553200 0.520547990 0.428858440 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 15 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.30718466 0.44574827 0.51864504 0.72837397 0.50546654 0.55209907 0.57791344 0.46004939 0.41910683 0.37436933 0.56194315 0.53978085 0.19210767 0.45656359 0.49418467 0.35261767 0.31075640 0.52350710 0.69004037 0.48702520 0.41545899 0.83137669 0.56685937 0.57935815 0.66360756 0.45482781 0.66235455 0.44543761 0.58723318 0.43594455 0.31599126 0.66157360 0.55379227 0.43527815 0.54201578 0.63605155 0.16824261 0.57727594 0.49152131 0.14118058 0.39942795 0.58444454 0.16807359 0.40399072 0.38546958 0.41470543 0.29033071 0.42827153 0.27660857 0.23078278 0.51550301 0.40230420 0.29321347 0.62984066 0.42392852 0.60343657 0.36174606 0.71352239 0.59082962 0.35269093 0.73147965 0.38779488 0.36056101 0.87586074 0.58947030 0.47014086 0.88963357 0.49118601 0.64625563 0.82238738 0.67423941 0.64154981 0.58036483 0.52038177 0.68094669 0.72002170 0.46577204 0.76481218 0.63915246 0.33508990 0.64764507 0.55211613 0.38913601 0.38587962 0.53055320 0.52054799 0.42885844 position of ions in cartesian coordinates (Angst): 4.60776990 5.34897924 6.22374048 10.92560955 6.06559848 6.62518884 8.66870160 5.52059268 5.02928196 5.61553995 6.74331780 6.47737020 2.88161505 5.47876308 5.93021604 5.28926505 3.72907680 6.28208520 10.35060555 5.84430240 4.98550788 12.47065035 6.80231244 6.95229780 9.95411340 5.45793372 7.94825460 6.68156415 7.04679816 5.23133460 4.73986890 7.93888320 6.64550724 6.52917225 6.50418936 7.63261860 2.52363915 6.92731128 5.89825572 2.11770870 4.79313540 7.01333448 2.52110385 4.84788864 4.62563496 6.22058145 3.48396852 5.13925836 4.14912855 2.76939336 6.18603612 6.03456300 3.51856164 7.55808792 6.35892780 7.24123884 4.34095272 10.70283585 7.08995544 4.23229116 10.97219475 4.65353856 4.32673212 13.13791110 7.07364360 5.64169032 13.34450355 5.89423212 7.75506756 12.33581070 8.09087292 7.69859772 8.70547245 6.24458124 8.17136028 10.80032550 5.58926448 9.17774616 9.58728690 4.02107880 7.77174084 8.28174195 4.66963212 4.63055544 7.95829800 6.24657588 5.14630128 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2431 Maximum index for augmentation-charges 4337 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4092378E+03 (-0.1590596E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3540.98114676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.12149786 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02650024 eigenvalues EBANDS = -341.29633065 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 409.23780771 eV energy without entropy = 409.26430795 energy(sigma->0) = 409.24664113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4194522E+03 (-0.4007692E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3540.98114676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.12149786 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00709188 eigenvalues EBANDS = -760.78210306 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.21437258 eV energy without entropy = -10.22146445 energy(sigma->0) = -10.21673654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1303447E+03 (-0.1297120E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3540.98114676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.12149786 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01009496 eigenvalues EBANDS = -891.12975666 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.55902310 eV energy without entropy = -140.56911806 energy(sigma->0) = -140.56238809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8200522E+01 (-0.8185178E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3540.98114676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.12149786 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01696749 eigenvalues EBANDS = -899.33715151 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.75954542 eV energy without entropy = -148.77651290 energy(sigma->0) = -148.76520124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2042182E+00 (-0.2040997E+00) number of electron 63.9999941 magnetization augmentation part 1.0334342 magnetization Broyden mixing: rms(total) = 0.24784E+01 rms(broyden)= 0.24773E+01 rms(prec ) = 0.27931E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3540.98114676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.12149786 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01711054 eigenvalues EBANDS = -899.54151280 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.96376366 eV energy without entropy = -148.98087419 energy(sigma->0) = -148.96946717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1243380E+02 (-0.3632930E+01) number of electron 63.9999946 magnetization augmentation part 0.5997627 magnetization Broyden mixing: rms(total) = 0.13148E+01 rms(broyden)= 0.13146E+01 rms(prec ) = 0.14085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 1.2801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3653.92683661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.85393470 PAW double counting = 3167.87376537 -3069.17548595 entropy T*S EENTRO = 0.01441905 eigenvalues EBANDS = -780.57065858 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.52996464 eV energy without entropy = -136.54438369 energy(sigma->0) = -136.53477099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1496987E+01 (-0.4972159E+00) number of electron 63.9999947 magnetization augmentation part 0.4692155 magnetization Broyden mixing: rms(total) = 0.59771E+00 rms(broyden)= 0.59747E+00 rms(prec ) = 0.66069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 1.3229 1.3229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3699.87187678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.68184751 PAW double counting = 5357.06823704 -5258.88272647 entropy T*S EENTRO = 0.01227374 eigenvalues EBANDS = -736.44162981 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.03297738 eV energy without entropy = -135.04525112 energy(sigma->0) = -135.03706863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6260469E+00 (-0.9071680E-01) number of electron 63.9999947 magnetization augmentation part 0.4984961 magnetization Broyden mixing: rms(total) = 0.21093E+00 rms(broyden)= 0.21091E+00 rms(prec ) = 0.25405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4903 2.2139 1.1285 1.1285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3720.02547814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.44669125 PAW double counting = 6217.51057351 -6119.51645348 entropy T*S EENTRO = 0.01392015 eigenvalues EBANDS = -717.23708118 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.40693050 eV energy without entropy = -134.42085065 energy(sigma->0) = -134.41157055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.1739845E+00 (-0.2768600E-01) number of electron 63.9999947 magnetization augmentation part 0.5048727 magnetization Broyden mixing: rms(total) = 0.58031E-01 rms(broyden)= 0.57984E-01 rms(prec ) = 0.96207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 2.2217 1.0789 1.2116 1.2116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3742.42095649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.96663724 PAW double counting = 6666.58526223 -6568.72991050 entropy T*S EENTRO = 0.01593548 eigenvalues EBANDS = -696.05081135 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.23294600 eV energy without entropy = -134.24888148 energy(sigma->0) = -134.23825782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2491761E-01 (-0.7258529E-02) number of electron 63.9999947 magnetization augmentation part 0.4973446 magnetization Broyden mixing: rms(total) = 0.41167E-01 rms(broyden)= 0.41148E-01 rms(prec ) = 0.67890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 2.1911 2.1911 0.9445 1.1656 1.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3751.73466025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.32461209 PAW double counting = 6670.82001922 -6572.95707287 entropy T*S EENTRO = 0.01715686 eigenvalues EBANDS = -687.07898082 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.20802838 eV energy without entropy = -134.22518524 energy(sigma->0) = -134.21374734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8830362E-02 (-0.1187006E-02) number of electron 63.9999947 magnetization augmentation part 0.4984501 magnetization Broyden mixing: rms(total) = 0.18560E-01 rms(broyden)= 0.18557E-01 rms(prec ) = 0.41819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 2.3671 2.3671 0.9942 0.9942 1.1585 1.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3756.52143135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.41419444 PAW double counting = 6618.78434740 -6520.88240398 entropy T*S EENTRO = 0.01647279 eigenvalues EBANDS = -682.41127471 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.19919802 eV energy without entropy = -134.21567082 energy(sigma->0) = -134.20468895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3504343E-02 (-0.7166211E-03) number of electron 63.9999947 magnetization augmentation part 0.4994884 magnetization Broyden mixing: rms(total) = 0.14031E-01 rms(broyden)= 0.14029E-01 rms(prec ) = 0.29839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5973 2.9962 2.5802 0.9564 1.1835 1.1835 1.1407 1.1407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3761.30630727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.56685083 PAW double counting = 6621.55699381 -6523.64565943 entropy T*S EENTRO = 0.01639230 eigenvalues EBANDS = -677.78486132 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.19569368 eV energy without entropy = -134.21208598 energy(sigma->0) = -134.20115778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 505 total energy-change (2. order) :-0.2076500E-02 (-0.4296710E-03) number of electron 63.9999947 magnetization augmentation part 0.4986801 magnetization Broyden mixing: rms(total) = 0.96235E-02 rms(broyden)= 0.96217E-02 rms(prec ) = 0.18245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7133 3.7881 2.3053 2.3053 1.1095 1.1095 0.9758 1.0564 1.0564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3765.55002642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.63641771 PAW double counting = 6597.88120481 -6499.95349606 entropy T*S EENTRO = 0.01702711 eigenvalues EBANDS = -673.62979471 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.19777018 eV energy without entropy = -134.21479728 energy(sigma->0) = -134.20344588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7745069E-02 (-0.3698479E-03) number of electron 63.9999947 magnetization augmentation part 0.4983099 magnetization Broyden mixing: rms(total) = 0.78125E-02 rms(broyden)= 0.78080E-02 rms(prec ) = 0.11705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7223 4.4139 2.4212 2.4212 1.0367 1.0367 1.1849 1.1849 0.9592 0.8420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3768.53749941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.69028416 PAW double counting = 6605.17478178 -6507.24679194 entropy T*S EENTRO = 0.01743223 eigenvalues EBANDS = -670.70461945 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.20551525 eV energy without entropy = -134.22294748 energy(sigma->0) = -134.21132599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4762032E-02 (-0.1260634E-03) number of electron 63.9999947 magnetization augmentation part 0.4992439 magnetization Broyden mixing: rms(total) = 0.41084E-02 rms(broyden)= 0.41055E-02 rms(prec ) = 0.69076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7308 4.9289 2.4228 2.4228 1.1158 1.1158 1.2457 1.2457 1.0297 0.8907 0.8907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3769.13265237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.67961641 PAW double counting = 6600.34570046 -6502.41913097 entropy T*S EENTRO = 0.01704068 eigenvalues EBANDS = -670.10174888 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.21027728 eV energy without entropy = -134.22731796 energy(sigma->0) = -134.21595751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4004223E-02 (-0.8415286E-04) number of electron 63.9999947 magnetization augmentation part 0.4993875 magnetization Broyden mixing: rms(total) = 0.49998E-02 rms(broyden)= 0.49978E-02 rms(prec ) = 0.66893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7797 5.6236 2.7195 2.3874 1.5443 1.0534 1.0534 1.1765 1.1765 1.0073 1.0073 0.8273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3769.42316731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.67078521 PAW double counting = 6601.80280933 -6503.87803657 entropy T*S EENTRO = 0.01696379 eigenvalues EBANDS = -669.80453334 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.21428150 eV energy without entropy = -134.23124529 energy(sigma->0) = -134.21993610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1980794E-02 (-0.1374946E-04) number of electron 63.9999947 magnetization augmentation part 0.4993818 magnetization Broyden mixing: rms(total) = 0.32440E-02 rms(broyden)= 0.32437E-02 rms(prec ) = 0.45485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8934 6.4694 3.0891 2.3924 1.9545 1.1183 1.1183 1.4486 1.1966 1.1966 0.9481 0.8947 0.8947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3769.51551852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.66387985 PAW double counting = 6603.30257210 -6505.37741243 entropy T*S EENTRO = 0.01713930 eigenvalues EBANDS = -669.70781998 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.21626230 eV energy without entropy = -134.23340160 energy(sigma->0) = -134.22197540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2660388E-02 (-0.5972452E-04) number of electron 63.9999947 magnetization augmentation part 0.4990685 magnetization Broyden mixing: rms(total) = 0.23673E-02 rms(broyden)= 0.23652E-02 rms(prec ) = 0.30843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8864 7.0380 3.4044 2.2571 2.2571 1.0694 1.0694 1.3789 1.1310 1.1310 0.9224 0.9224 0.9708 0.9708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3769.65780683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.66068326 PAW double counting = 6606.26974906 -6508.34394290 entropy T*S EENTRO = 0.01729766 eigenvalues EBANDS = -669.56580033 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.21892269 eV energy without entropy = -134.23622035 energy(sigma->0) = -134.22468857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.5801866E-03 (-0.8616035E-05) number of electron 63.9999947 magnetization augmentation part 0.4991047 magnetization Broyden mixing: rms(total) = 0.14024E-02 rms(broyden)= 0.14018E-02 rms(prec ) = 0.18857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8828 7.4880 3.4807 2.3717 2.3717 1.0851 1.0851 1.3994 1.1460 1.1460 1.1053 0.9421 0.9421 0.9828 0.8131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3769.63682404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65759679 PAW double counting = 6605.20727305 -6507.28211954 entropy T*S EENTRO = 0.01718994 eigenvalues EBANDS = -669.58351647 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.21950287 eV energy without entropy = -134.23669281 energy(sigma->0) = -134.22523285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5142867E-03 (-0.4979502E-05) number of electron 63.9999947 magnetization augmentation part 0.4989670 magnetization Broyden mixing: rms(total) = 0.78848E-03 rms(broyden)= 0.78793E-03 rms(prec ) = 0.11819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9682 7.8117 4.2572 2.6761 2.4583 1.8355 1.0743 1.0743 1.4205 1.1220 1.1220 0.9910 0.9910 0.9137 0.9137 0.8614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3769.66446454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65852805 PAW double counting = 6605.53367787 -6507.60872772 entropy T*S EENTRO = 0.01718459 eigenvalues EBANDS = -669.55711281 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.22001716 eV energy without entropy = -134.23720175 energy(sigma->0) = -134.22574536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 394 total energy-change (2. order) :-0.5390880E-03 (-0.4028096E-05) number of electron 63.9999947 magnetization augmentation part 0.4990101 magnetization Broyden mixing: rms(total) = 0.42382E-03 rms(broyden)= 0.42365E-03 rms(prec ) = 0.58897E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0031 8.2889 4.9898 2.7252 2.4772 1.9959 1.5244 1.0718 1.0718 1.0345 1.0345 1.1040 1.1040 0.9297 0.9297 0.9362 0.8315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3769.66360747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65809949 PAW double counting = 6604.78347187 -6506.85823126 entropy T*S EENTRO = 0.01717886 eigenvalues EBANDS = -669.55836514 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.22055625 eV energy without entropy = -134.23773511 energy(sigma->0) = -134.22628253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9150515E-04 (-0.5114687E-06) number of electron 63.9999947 magnetization augmentation part 0.4990888 magnetization Broyden mixing: rms(total) = 0.33092E-03 rms(broyden)= 0.33083E-03 rms(prec ) = 0.43633E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0609 8.4991 5.4337 2.8785 2.6112 2.1293 2.1293 1.0856 1.0856 1.2754 1.1165 1.1165 1.0043 1.0043 0.9417 0.9417 0.8913 0.8913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3769.66426717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65783568 PAW double counting = 6604.55415807 -6506.62875092 entropy T*S EENTRO = 0.01719066 eigenvalues EBANDS = -669.55771146 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.22064775 eV energy without entropy = -134.23783841 energy(sigma->0) = -134.22637797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 329 total energy-change (2. order) :-0.8892306E-04 (-0.6517344E-06) number of electron 63.9999947 magnetization augmentation part 0.4990990 magnetization Broyden mixing: rms(total) = 0.12457E-03 rms(broyden)= 0.12443E-03 rms(prec ) = 0.16546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1059 8.8978 6.0918 3.4118 2.4297 2.4297 2.0539 1.0801 1.0801 1.4923 1.0222 1.0222 1.0956 1.0956 0.9905 0.9905 1.0022 0.8604 0.8604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3769.67695938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65826870 PAW double counting = 6604.56998093 -6506.64448151 entropy T*S EENTRO = 0.01720589 eigenvalues EBANDS = -669.54564870 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.22073667 eV energy without entropy = -134.23794257 energy(sigma->0) = -134.22647197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1712477E-04 (-0.2498671E-06) number of electron 63.9999947 magnetization augmentation part 0.4990756 magnetization Broyden mixing: rms(total) = 0.20665E-03 rms(broyden)= 0.20659E-03 rms(prec ) = 0.23708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0782 8.9623 6.1946 3.5647 2.4329 2.4329 1.7655 1.7655 1.0891 1.0891 1.3214 1.1495 1.1495 1.0100 1.0100 0.9581 0.9581 0.9439 0.8442 0.8442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3769.68545630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65862384 PAW double counting = 6604.77291953 -6506.84746955 entropy T*S EENTRO = 0.01720914 eigenvalues EBANDS = -669.53747784 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.22075380 eV energy without entropy = -134.23796294 energy(sigma->0) = -134.22649018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 321 total energy-change (2. order) :-0.7881677E-05 (-0.7309783E-07) number of electron 63.9999947 magnetization augmentation part 0.4990756 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2030.75490596 -Hartree energ DENC = -3769.68570601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65854079 PAW double counting = 6604.83893659 -6506.91356008 entropy T*S EENTRO = 0.01719811 eigenvalues EBANDS = -669.53706847 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.22076168 eV energy without entropy = -134.23795980 energy(sigma->0) = -134.22649439 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -72.5664 2 -71.7089 3 -71.5178 4 -93.5473 5 -93.0906 6 -93.1728 7 -92.4232 8 -92.5104 9 -92.4613 10 -80.7494 11 -40.3375 12 -40.2571 13 -40.3064 14 -40.1700 15 -40.1844 16 -40.3066 17 -40.4067 18 -40.2767 19 -45.0574 20 -39.4366 21 -39.3785 22 -39.7743 23 -39.6744 24 -39.6568 25 -39.6188 26 -39.6347 27 -39.6302 28 -42.4718 29 -42.0296 E-fermi : -4.7854 XC(G=0): -1.8482 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2.00000 3 -19.9344 2.00000 4 -19.2922 2.00000 5 -14.0236 2.00000 6 -13.1615 2.00000 7 -12.6070 2.00000 8 -12.5297 2.00000 9 -12.4235 2.00000 10 -11.6961 2.00000 11 -11.0103 2.00000 12 -10.7600 2.00000 13 -9.5499 2.00000 14 -9.3162 2.00000 15 -9.1990 2.00000 16 -8.7706 2.00000 17 -8.6801 2.00000 18 -8.3963 2.00000 19 -8.2209 2.00000 20 -8.1032 2.00000 21 -7.8291 2.00000 22 -7.6915 2.00000 23 -7.5941 2.00000 24 -7.4801 2.00000 25 -7.2053 2.00000 26 -7.0378 2.00000 27 -6.9954 2.00000 28 -6.8621 2.00000 29 -6.7317 2.00000 30 -5.9969 2.00000 31 -5.1698 2.02042 32 -4.9451 1.97913 33 -0.6968 -0.00000 34 -0.3668 -0.00000 35 0.0418 -0.00000 36 0.1557 -0.00000 37 0.2921 -0.00000 38 0.4389 -0.00000 39 0.4876 -0.00000 40 0.5890 0.00000 41 0.7166 0.00000 42 0.8325 0.00000 43 0.8577 0.00000 44 0.9422 0.00000 45 0.9590 0.00000 46 1.0202 0.00000 47 1.1019 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.816 16.588 -0.000 -0.000 -0.000 0.000 0.000 -0.000 16.588 19.918 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.166 -0.002 -0.001 -9.901 -0.004 -0.001 -0.000 -0.000 -0.002 -7.117 -0.008 -0.004 -9.824 -0.013 -0.000 -0.000 -0.001 -0.008 -7.165 -0.001 -0.013 -9.899 0.000 0.000 -9.901 -0.004 -0.001 -13.023 -0.006 -0.002 0.000 0.000 -0.004 -9.824 -0.013 -0.006 -12.904 -0.020 -0.000 -0.000 -0.001 -0.013 -9.899 -0.002 -0.020 -13.021 total augmentation occupancy for first ion, spin component: 1 7.502 -3.429 -0.005 -0.000 0.013 -0.000 -0.002 -0.005 -3.429 1.643 0.013 0.005 -0.009 -0.001 0.001 0.003 -0.005 0.013 2.361 0.015 0.020 -0.433 -0.009 -0.006 -0.000 0.005 0.015 2.059 0.056 -0.009 -0.243 -0.033 0.013 -0.009 0.020 0.056 2.347 -0.006 -0.033 -0.428 -0.000 -0.001 -0.433 -0.009 -0.006 0.087 0.003 0.002 -0.002 0.001 -0.009 -0.243 -0.033 0.003 0.033 0.010 -0.005 0.003 -0.006 -0.033 -0.428 0.002 0.010 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2169.11568 -55.89106 -82.47173 210.87318 -69.88456 43.10269 Hartree 2491.08330 658.66760 619.93323 130.01541 -55.80917 36.56957 E(xc) -230.39904 -231.23099 -231.23578 0.03974 0.00762 0.10151 Local -5300.26976 -1258.60900 -1188.99878 -336.55043 126.86845 -75.12957 n-local 108.50617 106.52180 104.49051 2.00071 0.48668 0.53702 augment -20.33559 -19.96769 -20.99517 -0.03382 0.18692 -0.29266 Kinetic 777.17232 792.87208 790.82290 -8.58960 -1.63467 -5.30429 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.3423653 -2.1679733 -2.9855362 -2.2448134 0.2212738 -0.4157236 in kB 0.2539490 -1.6080915 -2.2145178 -1.6650876 0.1641296 -0.3083625 external PRESSURE = -1.1895534 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.800E+02 0.300E+02 -.203E+02 -.800E+02 -.291E+02 0.206E+02 0.134E+00 -.821E+00 -.425E+00 -.227E-03 0.894E-05 0.473E-04 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0.185E+01 0.456E+02 -.162E+02 -.261E+01 -.485E+02 0.159E+02 0.755E+00 0.293E+01 0.372E+00 0.304E-04 0.288E-04 0.543E-05 0.209E+02 0.755E+02 0.452E+02 -.235E+02 -.816E+02 -.479E+02 0.274E+01 0.602E+01 0.277E+01 -.133E-04 -.591E-04 -.519E-04 0.142E+02 -.339E+02 0.869E+01 -.187E+02 0.386E+02 -.788E+01 0.472E+01 -.489E+01 -.833E+00 0.640E-04 -.169E-04 -.488E-05 ----------------------------------------------------------------------------------------------- 0.214E+02 0.167E+01 0.167E+02 -.103E-12 -.924E-13 -.666E-13 -.214E+02 -.169E+01 -.167E+02 -.488E-03 0.209E-03 0.294E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.60777 5.34898 6.22374 0.098211 0.140840 -0.043281 10.92561 6.06560 6.62519 0.038450 0.001288 0.066714 8.66870 5.52059 5.02928 1.078644 -0.667258 -0.075507 5.61554 6.74332 6.47737 -0.286639 -0.002096 0.353389 2.88162 5.47876 5.93022 -0.043223 0.015950 0.003706 5.28927 3.72908 6.28209 0.026405 -0.021002 0.041383 10.35061 5.84430 4.98551 -0.171422 -0.237034 -0.048342 12.47065 6.80231 6.95230 -0.048919 -0.025462 -0.023821 9.95411 5.45793 7.94825 0.091050 0.008298 -0.089208 6.68156 7.04680 5.23133 -0.967831 0.812456 0.087928 4.73987 7.93888 6.64551 -0.030562 -0.072414 0.042866 6.52917 6.50419 7.63262 -0.092332 0.053837 -0.142987 2.52364 6.92731 5.89826 0.001839 -0.018883 -0.010956 2.11771 4.79314 7.01333 -0.018841 -0.002148 -0.005095 2.52110 4.84789 4.62563 -0.010152 -0.009721 -0.012640 6.22058 3.48397 5.13926 -0.028406 -0.003634 -0.004170 4.14913 2.76939 6.18604 0.000282 -0.000462 0.006349 6.03456 3.51856 7.55809 -0.008193 -0.000240 -0.020746 6.35893 7.24124 4.34095 -0.176410 0.113724 -0.152448 10.70284 7.08996 4.23229 0.023518 -0.018421 -0.000173 10.97219 4.65354 4.32673 0.129090 0.044580 -0.006294 13.13791 7.07364 5.64169 0.012788 0.012702 0.005314 13.34450 5.89423 7.75507 0.030472 0.004093 0.011379 12.33581 8.09087 7.69860 0.012585 0.015532 0.013125 8.70547 6.24458 8.17136 0.025366 -0.000341 0.011630 10.80033 5.58926 9.17775 0.001562 -0.002424 0.009140 9.58729 4.02108 7.77174 -0.004575 -0.007224 0.015466 8.28174 4.66963 4.63056 0.131609 -0.013271 -0.000828 7.95830 6.24658 5.14630 0.185636 -0.121266 -0.031895 ----------------------------------------------------------------------------------- total drift: 0.015072 -0.021187 0.011595 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.2207616814 eV energy without entropy= -134.2379597956 energy(sigma->0) = -134.22649439 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.968 2.194 0.006 3.169 2 0.969 2.198 0.006 3.174 3 0.964 2.257 0.012 3.233 4 0.682 0.969 0.258 1.909 5 0.693 0.989 0.166 1.848 6 0.693 0.991 0.164 1.848 7 0.679 0.984 0.241 1.904 8 0.690 0.993 0.170 1.853 9 0.690 0.986 0.169 1.845 10 1.245 2.970 0.010 4.225 11 0.151 0.001 0.000 0.152 12 0.150 0.001 0.000 0.151 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.161 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.151 0.001 0.000 0.152 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.154 0.005 0.000 0.159 -------------------------------------------------- tot 11.15 15.55 1.21 27.91 total amount of memory used by VASP MPI-rank0 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 23.558 User time (sec): 22.198 System time (sec): 1.360 Elapsed time (sec): 23.664 Maximum memory used (kb): 1205744. Average memory used (kb): N/A Minor page faults: 167606 Major page faults: 0 Voluntary context switches: 350